4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide

C17H11ClF2N4O — CID 50923586

IUPAC4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(Cl)cnc(-c3c(F)cccc3F)c2c1
InChIInChI=1S/C17H11ClF2N4O/c18-11-7-23-15(14-12(19)2-1-3-13(14)20)10-6-8(4-5-9(10)11)16(25)24-17(21)22/h1-7H,(H4,21,22,24,25)
InChIKeyPONUYLXOKDCITA-UHFFFAOYSA-N
MW360.75 g/mol
LogP3.25
Rot. Bonds2

About 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide

4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide (PubChem CID 50923586) has the molecular formula C17H11ClF2N4O and a molecular weight of 360.75 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide
PubChem CID50923586
Molecular FormulaC17H11ClF2N4O
Molecular Weight360.75 g/mol
Exact Mass360.06
IUPAC Name4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(Cl)cnc(-c3c(F)cccc3F)c2c1
InChIInChI=1S/C17H11ClF2N4O/c18-11-7-23-15(14-12(19)2-1-3-13(14)20)10-6-8(4-5-9(10)11)16(25)24-17(21)22/h1-7H,(H4,21,22,24,25)
InChIKeyPONUYLXOKDCITA-UHFFFAOYSA-N
XLogP3.25
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylene)-1-(3,5-difluoropyridin-4-yl)-4-fluoroisoquinoline-7-carboxamide
CID 50923582
N-[(4-chloro-3-fluorophenyl)-piperidin-4-ylmethyl]isoquinoline-6-carboxamide
CID 56658555
3-(3-chloro-2-pyridinyl)-N-[2-pyridin-3-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137649269
1-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923442
N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-fluoroisoquinoline-7-carboxamide
CID 50923443
1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923444
N-(diaminomethylidene)-4-methyl-1-(2,4,6-trifluorophenyl)isoquinoline-7-carboxamide
CID 50923580
N-(diaminomethylidene)-4-fluoro-1-(2-fluorophenyl)isoquinoline-7-carboxamide
CID 50923584
1-(2-chlorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923585
1-(3-chloro-5-fluoro-4-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923719
N-(diaminomethylidene)-1-(2,6-difluorophenyl)-4-methylisoquinoline-7-carboxamide
CID 50923720
1-(3-chloro-5-fluoro-2-pyridinyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923721

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide (CID 50923586) is 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide is NC(N)=NC(=O)c1ccc2c(Cl)cnc(-c3c(F)cccc3F)c2c1.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide?
The InChIKey is PONUYLXOKDCITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O/c18-11-7-23-15(14-12(19)2-1-3-13(14)20)10-6-8(4-5-9(10)11)16(25)24-17(21)22/h1-7H,(H4,21,22,24,25).
What are the key properties of 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide?
4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide has a molecular weight of 360.75 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(diaminomethylidene)-1-(2,6-difluorophenyl)isoquinoline-7-carboxamide is sourced from PubChem (CID 50923586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).